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arXiv · 1205.1314

Modification of the Gay-Berne potential for improved accuracy and speed

Rasmus A. X. Persson
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Abstract

A modification of the Gay-Berne potential is proposed which is about 10% to 20% more speed efficient (that is, the original potential runs 15% to 25% slower, depending on architecture) and statistically more accurate in reproducing the energy of interaction of two linear Lennard-Jones tetratomics when averaged over all orientations. For the special cases of end-to-end and side-by-side configurations, the new potential is equivalent to the Gay-Berne one.

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Rasmus A. X. Persson. 2012-05-27. Modification of the Gay-Berne potential for improved accuracy and speed. https://doi.org/10.1063/1.4729745

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